MMsINC Database Search


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MMsINC code: MMs02211404

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O(CC(O)CONC(=O)c1cc([N+](=O)[O-])c(cc1)C)c1ccccc1

InChI:

InChI=1/C17H18N2O6/c1-12-7-8-13(9-16(12)19(22)23)17(21)18-25-11-14(20)10-24-15-5-3-2-4-6-15/h2-9,14,20H,10-11H2,1H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.911 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -4.37845	SlogP: 2.00452	Reactive groups: 0

Topological Properties
Globularity: 0.00955658	Sterimol/B1: 2.67597	Sterimol/B2: 2.76342	Sterimol/B3: 3.33749
Sterimol/B4: 5.76017	Sterimol/L: 20.9229

Surface and Volume Properties
Accessible surface: 627.949	Positive charged surface: 333.379	Negative charged surface: 294.57	Volume: 311.875
Hydrophobic surface: 440.473	Hydrophilic surface: 187.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.